ergo
ergo_input_processor.h
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1 #define NUMBER 257
2 #define DOT 258
3 #define SYMBOL 259
4 #define EQUAL 260
5 #define STRING 261
6 #define EOFTAG 262
7 #define GETEXC 263
8 #define GETPOL 264
9 #define K_ALL 265
10 #define HELP 266
11 #define MOLTAG 267
12 #define GHOSTTAG 268
13 #define MOLDAL 269
14 #define QUIT 270
15 #define RUNTAG 271
16 #define SYSTEM 272
17 #define GHOST 273
18 #define ANGSTROM 274
19 #define PRECISION 275
20 #define RANGE 276
21 #define WARRANTY 277
22 #define LIST_DFT_FUNCS 278
23 #define IS_CHT_USED 279
24 #define SET_NTHREADS 280
25 #define PLUS 281
26 #define MINUS 282
27 #define TIMES 283
28 #define DIVIDE 284
29 #define POWER 285
30 #define LEFT_PARENTHESIS 286
31 #define RIGHT_PARENTHESIS 287
32 #define EOL 288
33 #define NEG 289
34 #ifdef YYSTYPE
35 #undef YYSTYPE_IS_DECLARED
36 #define YYSTYPE_IS_DECLARED 1
37 #endif
38 #ifndef YYSTYPE_IS_DECLARED
39 #define YYSTYPE_IS_DECLARED 1
40 typedef union {
41  double num; /* for returning numbers */
42  char str[256]; /* for returning strings */
43  struct variable *var; /* for returning lvalues */
44 } YYSTYPE;
45 #endif /* !YYSTYPE_IS_DECLARED */
46 extern YYSTYPE yylval;
es_print_list_dft_funcs
void es_print_list_dft_funcs()
Definition: ergo_scripted.cc:621
yy_get_next_buffer
static int yy_get_next_buffer(void)
yy_create_buffer
YY_BUFFER_STATE yy_create_buffer(FILE *file, int size)
YY_CURRENT_BUFFER
#define YY_CURRENT_BUFFER
Definition: ergo_input_parser.c:259
yyget_out
FILE * yyget_out(void)
yy_buffer_state::yy_buf_pos
char * yy_buf_pos
Definition: ergo_input_parser.c:190
DOT
#define DOT
Definition: ergo_input_processor.c:82
YY_BUFFER_EOF_PENDING
#define YY_BUFFER_EOF_PENDING
Definition: ergo_input_parser.c:243
yygindex
static const YYINT yygindex[]
Definition: ergo_input_processor.c:169
YY_DECL
#define YY_DECL
Definition: ergo_input_parser.c:566
YYSTACKDATA
Definition: ergo_input_processor.c:339
RANGE
#define RANGE
Definition: ergo_input_processor.c:100
yydefred
static const YYINT yydefred[]
Definition: ergo_input_processor.c:130
yypop_buffer_state
void yypop_buffer_state(void)
yy_trans_info
Definition: ergo_input_parser.c:360
GETEXC
#define GETEXC
Definition: ergo_input_processor.c:87
yylex_destroy
int yylex_destroy(void)
yytable
static const YYINT yytable[]
Definition: ergo_input_processor.c:173
yywrap
#define yywrap()
Definition: ergo_input_parser.c:324
YYSTACKDATA::l_mark
YYSTYPE * l_mark
Definition: ergo_input_processor.c:345
YYSTYPE::var
struct variable * var
Definition: ergo_input_processor.c:45
yy_init_globals
static int yy_init_globals(void)
MINUS
#define MINUS
Definition: ergo_input_processor.c:106
YY_BREAK
#define YY_BREAK
Definition: ergo_input_parser.c:767
yynoreturn
#define yynoreturn
Definition: ergo_input_parser.c:102
RIGHT_PARENTHESIS
#define RIGHT_PARENTHESIS
Definition: ergo_input_processor.c:111
yy_switch_to_buffer
void yy_switch_to_buffer(YY_BUFFER_STATE new_buffer)
PLUS
#define PLUS
Definition: ergo_input_processor.c:105
yytext_ptr
#define yytext_ptr
Definition: ergo_input_parser.c:339
YYENOMEM
#define YYENOMEM
Definition: ergo_input_processor.c:14
ergo_scripted.h
YY_NEW_FILE
#define YY_NEW_FILE
Definition: ergo_input_parser.c:127
YY_SC_TO_UI
#define YY_SC_TO_UI(c)
Definition: ergo_input_parser.c:111
EQUAL
#define EQUAL
Definition: ergo_input_processor.c:84
RUNTAG
#define RUNTAG
Definition: ergo_input_processor.c:95
EOL
#define EOL
Definition: ergo_input_processor.c:112
YY_RULE_SETUP
#define YY_RULE_SETUP
Definition: ergo_input_parser.c:770
HELP
#define HELP
Definition: ergo_input_processor.c:90
YY_EXTRA_TYPE
#define YY_EXTRA_TYPE
Definition: ergo_input_parser.c:606
yy_buffer_state
Definition: ergo_input_parser.c:186
yylhs
static const YYINT yylhs[]
Definition: ergo_input_processor.c:116
yyset_debug
void yyset_debug(int debug_flag)
YY_FATAL_ERROR
#define YY_FATAL_ERROR(msg)
Definition: ergo_input_parser.c:742
yyrealloc
void * yyrealloc(void *, yy_size_t)
es_mol_unit_angstrom
void es_mol_unit_angstrom(void)
Selects the units for the inline molecule format to be Angtroms, as opposed to default atomic units.
Definition: ergo_scripted.cc:462
INITIAL
#define INITIAL
Definition: ergo_input_parser.c:595
yy_n_chars
static int yy_n_chars
Definition: ergo_input_parser.c:269
yylineno
int yylineno
Definition: ergo_input_parser.c:333
YY_CURRENT_BUFFER_LVALUE
#define YY_CURRENT_BUFFER_LVALUE
Definition: ergo_input_parser.c:265
yyfreestack
#define yyfreestack(data)
Definition: ergo_input_processor.c:422
es_mol_begin
void es_mol_begin(enum MolType moleculeClass)
starts processing the inline molecule input.
Definition: ergo_scripted.cc:410
YY_MORE_ADJ
#define YY_MORE_ADJ
Definition: ergo_input_parser.c:551
yy_meta
static const YY_CHAR yy_meta[45]
Definition: ergo_input_parser.c:419
QUIT
#define QUIT
Definition: ergo_input_processor.c:94
SYSTEM
#define SYSTEM
Definition: ergo_input_processor.c:96
YYTRANSLATE
#define YYTRANSLATE(a)
Definition: ergo_input_processor.c:249
MOL_GHOST
@ MOL_GHOST
Definition: ergo_scripted.h:69
yy_last_accepting_state
static yy_state_type yy_last_accepting_state
Definition: ergo_input_parser.c:540
yy_buffer_state::yy_at_bol
int yy_at_bol
Definition: ergo_input_parser.c:219
es_get_polarisability
int es_get_polarisability(const char *mode, const char *opName, double freq)
Computes a dynamical polarizability for an operator specified by the.
Definition: ergo_scripted.cc:1425
yyset_out
void yyset_out(FILE *_out_str)
YYINT
short YYINT
Definition: ergo_input_processor.c:115
yy_hold_char
static char yy_hold_char
Definition: ergo_input_parser.c:268
YY_BUFFER_NEW
#define YY_BUFFER_NEW
Definition: ergo_input_parser.c:231
YYFINAL
#define YYFINAL
Definition: ergo_input_processor.c:243
yy_buffer_stack
static YY_BUFFER_STATE * yy_buffer_stack
Stack as an array.
Definition: ergo_input_parser.c:251
yyget_leng
int yyget_leng(void)
es_set_nthreads_string
int es_set_nthreads_string(const char *str)
Definition: ergo_scripted.cc:535
yy_buffer_state::yy_is_our_buffer
int yy_is_our_buffer
Definition: ergo_input_parser.c:206
flex_uint32_t
unsigned int flex_uint32_t
Definition: ergo_input_parser.c:55
yyterminate
#define yyterminate()
Definition: ergo_input_parser.c:732
YYERROR
#define YYERROR
Definition: ergo_input_processor.c:428
YY_BUFFER_NORMAL
#define YY_BUFFER_NORMAL
Definition: ergo_input_parser.c:232
YY_CHAR
flex_uint8_t YY_CHAR
Definition: ergo_input_parser.c:326
YY_RESTORE_YY_MORE_OFFSET
#define YY_RESTORE_YY_MORE_OFFSET
Definition: ergo_input_parser.c:552
yy_scan_bytes
YY_BUFFER_STATE yy_scan_bytes(const char *bytes, int len)
yy_size_t
size_t yy_size_t
Definition: ergo_input_parser.c:154
YY_END_OF_BUFFER_CHAR
#define YY_END_OF_BUFFER_CHAR
Definition: ergo_input_parser.c:128
DIVIDE
#define DIVIDE
Definition: ergo_input_processor.c:108
yygrowstack
static int yygrowstack(YYSTACKDATA *data)
Definition: ergo_input_processor.c:380
YY_STATE_EOF
#define YY_STATE_EOF(state)
Definition: ergo_input_parser.c:125
es_set_nthreads
int es_set_nthreads(int nThreads)
Definition: ergo_scripted.cc:510
es_mol_commit
void es_mol_commit(void)
Finish the inline definition of the molecule.
Definition: ergo_scripted.cc:451
yyget_text
char * yyget_text(void)
es_print_precision
void es_print_precision()
Print precision that was selected for building the program.
Definition: ergo_scripted.cc:640
yysindex
static const YYINT yysindex[]
Definition: ergo_input_processor.c:145
EOB_ACT_CONTINUE_SCAN
#define EOB_ACT_CONTINUE_SCAN
Definition: ergo_input_parser.c:161
YYERROR_CALL
#define YYERROR_CALL(msg)
Definition: ergo_input_processor.c:76
YYSTACKDATA::s_last
YYINT * s_last
Definition: ergo_input_processor.c:343
es_warranty
void es_warranty(void)
Definition: ergo_scripted.cc:1776
yylen
static const YYINT yylen[]
Definition: ergo_input_processor.c:123
yylval
YYSTYPE yylval
Definition: ergo_input_processor.c:322
yy_ec
static const YY_CHAR yy_ec[256]
Definition: ergo_input_parser.c:387
flex_int16_t
short int flex_int16_t
Definition: ergo_input_parser.c:51
yy_init_buffer
static void yy_init_buffer(YY_BUFFER_STATE b, FILE *file)
yy_buffer_state::yy_fill_buffer
int yy_fill_buffer
Definition: ergo_input_parser.c:227
yy_buffer_stack_max
static size_t yy_buffer_stack_max
capacity of stack.
Definition: ergo_input_parser.c:250
yy_try_NUL_trans
static yy_state_type yy_try_NUL_trans(yy_state_type current_state)
EOFTAG
#define EOFTAG
Definition: ergo_input_processor.c:86
flex_int32_t
int flex_int32_t
Definition: ergo_input_parser.c:52
YY_AT_BOL
#define YY_AT_BOL()
Definition: ergo_input_parser.c:322
es_add_atom
void es_add_atom(const char *name, double x, double y, double z)
adds single atom at given coordinates and given name.
Definition: ergo_scripted.cc:428
YYEMPTY
#define YYEMPTY
Definition: ergo_input_processor.c:10
es_find_var
struct variable * es_find_var(struct variable *root, const char *name)
finds the variable struct by
Definition: ergo_scripted.cc:303
YYSTYPE::str
char str[256]
Definition: ergo_input_processor.c:44
yy_nxt
static const flex_int16_t yy_nxt[257]
Definition: ergo_input_parser.c:476
WARRANTY
#define WARRANTY
Definition: ergo_input_processor.c:101
yy_fatal_error
static void yynoreturn yy_fatal_error(const char *msg)
yycheck
static const YYINT yycheck[]
Definition: ergo_input_processor.c:208
yylex
int yylex(void)
YY_READ_BUF_SIZE
#define YY_READ_BUF_SIZE
Definition: ergo_input_parser.c:679
yy_buffer_state::yy_buf_size
int yy_buf_size
Definition: ergo_input_parser.c:195
yyerror
int yyerror(const char *s)
Definition: ergo_input_processor.c:355
yyget_debug
int yyget_debug(void)
NUMBER
#define NUMBER
Definition: ergo_input_processor.c:81
IS_CHT_USED
#define IS_CHT_USED
Definition: ergo_input_processor.c:103
YYSTACKDATA::l_base
YYSTYPE * l_base
Definition: ergo_input_processor.c:344
yy_buffer_state::yy_input_file
FILE * yy_input_file
Definition: ergo_input_parser.c:187
yy_cp
char * yy_cp
Definition: ergo_input_parser.c:781
yy_init
static int yy_init
Definition: ergo_input_parser.c:274
YYLEX
#define YYLEX
Definition: ergo_input_processor.c:68
yyset_extra
void yyset_extra(YY_EXTRA_TYPE user_defined)
es_print_help
void es_print_help()
Definition: ergo_scripted.cc:590
yy_state_type
int yy_state_type
Definition: ergo_input_parser.c:330
YYSTYPE
Definition: ergo_input_processor.c:42
main
int main(int argc, char *argv[])
Definition: bin2m.cc:45
flex_int8_t
signed char flex_int8_t
Definition: ergo_input_parser.c:50
yydgoto
static const YYINT yydgoto[]
Definition: ergo_input_processor.c:142
yyparse
int yyparse(void)
YYINITSTACKSIZE
#define YYINITSTACKSIZE
Definition: ergo_input_processor.c:337
last_token
static const char * last_token
Definition: ergo_input_processor.c:33
LIST_DFT_FUNCS
#define LIST_DFT_FUNCS
Definition: ergo_input_processor.c:102
yyensure_buffer_stack
static void yyensure_buffer_stack(void)
yy_delete_buffer
void yy_delete_buffer(YY_BUFFER_STATE b)
yy_last_accepting_cpos
static char * yy_last_accepting_cpos
Definition: ergo_input_parser.c:541
PRECISION
#define PRECISION
Definition: ergo_input_processor.c:99
yy_did_buffer_switch_on_eof
static int yy_did_buffer_switch_on_eof
Definition: ergo_input_parser.c:280
es_mol_read_molecule
int es_mol_read_molecule(const char *fname, enum MolType moleculeClass)
reads molecule data in the MOLECULE.INP (Dalton) or XYZ format.
Definition: ergo_scripted.cc:475
yyfree
void yyfree(void *)
YYSTYPE::num
double num
Definition: ergo_input_processor.c:43
yy_base
static const flex_int16_t yy_base[185]
Definition: ergo_input_parser.c:428
yy_buffer_state::yy_ch_buf
char * yy_ch_buf
Definition: ergo_input_parser.c:189
STRING
#define STRING
Definition: ergo_input_processor.c:85
YYEOF
#define YYEOF
Definition: ergo_input_processor.c:15
yyval
YYSTYPE yyval
Definition: ergo_input_processor.c:321
SYMBOL
#define SYMBOL
Definition: ergo_input_processor.c:83
YYSTACKDATA::s_mark
YYINT * s_mark
Definition: ergo_input_processor.c:342
yyout
FILE * yyout
Definition: ergo_input_parser.c:159
yy_start
static int yy_start
Definition: ergo_input_parser.c:275
flex_uint8_t
unsigned char flex_uint8_t
Definition: ergo_input_parser.c:53
ergo_scanner_reading_stdin
int ergo_scanner_reading_stdin
Definition: ergo_input_processor.c:353
es_assign_str
void es_assign_str(struct variable *v, const char *str)
es_assign_str assigns given string to the variable.
Definition: ergo_scripted.cc:239
es_assign_num
void es_assign_num(struct variable *v, double val)
es_assign_num assigns given numerical value to the variable.
Definition: ergo_scripted.cc:222
YYSTACKDATA::stacksize
unsigned stacksize
Definition: ergo_input_processor.c:340
EOB_ACT_END_OF_FILE
#define EOB_ACT_END_OF_FILE
Definition: ergo_input_parser.c:162
ergo_scanner_lineno
int ergo_scanner_lineno
Definition: ergo_input_processor.c:352
yychar
int yychar
Definition: ergo_input_processor.c:320
yylval
YYSTYPE yylval
Definition: ergo_input_processor.c:322
yyset_in
void yyset_in(FILE *_in_str)
yystack
static YYSTACKDATA yystack
Definition: ergo_input_processor.c:348
GHOST
#define GHOST
Definition: ergo_input_processor.c:97
es_run
int es_run(const char *mode, int save_pot)
called when an actual calculation is to be commenced.
Definition: ergo_scripted.cc:685
YYTABLESIZE
#define YYTABLESIZE
Definition: ergo_input_processor.c:172
yy_buffer_state::yy_buffer_status
int yy_buffer_status
Definition: ergo_input_parser.c:229
YY_BUF_SIZE
#define YY_BUF_SIZE
Definition: ergo_input_parser.c:139
ergo_input_processor.h
yypush_buffer_state
void yypush_buffer_state(YY_BUFFER_STATE new_buffer)
yy_trans_info::yy_nxt
flex_int32_t yy_nxt
Definition: ergo_input_parser.c:362
YY_BUFFER_STATE
struct yy_buffer_state * YY_BUFFER_STATE
Definition: ergo_input_parser.c:149
yyset_lineno
void yyset_lineno(int line_number)
es_assign_range
int es_assign_range(MolType mt, int rangeNo, int start, int cnt, const char *name)
Defines a range of atoms that will be assigned a specific basis set.
Definition: ergo_scripted.cc:274
yy_trans_info::yy_verify
flex_int32_t yy_verify
Definition: ergo_input_parser.c:361
YYACCEPT
#define YYACCEPT
Definition: ergo_input_processor.c:427
yy_buffer_state::yy_bs_column
int yy_bs_column
The column count.
Definition: ergo_input_parser.c:222
K_ALL
#define K_ALL
Definition: ergo_input_processor.c:89
yy_buffer_state::yy_n_chars
int yy_n_chars
Definition: ergo_input_parser.c:200
yyget_extra
YY_EXTRA_TYPE yyget_extra(void)
yyrestart
void yyrestart(FILE *input_file)
yy_bp
char * yy_bp
Definition: ergo_input_parser.c:781
yy_buffer_state::yy_is_interactive
int yy_is_interactive
Definition: ergo_input_parser.c:213
yy_accept
static const flex_int16_t yy_accept[181]
Definition: ergo_input_parser.c:364
POWER
#define POWER
Definition: ergo_input_processor.c:109
yydebug
int yydebug
Definition: ergo_input_processor.c:316
YY_END_OF_BUFFER
#define YY_END_OF_BUFFER
Definition: ergo_input_parser.c:356
es_print_is_cht_used
void es_print_is_cht_used()
Definition: ergo_scripted.cc:628
yy_get_previous_state
static yy_state_type yy_get_previous_state(void)
MOLTAG
#define MOLTAG
Definition: ergo_input_processor.c:91
ANGSTROM
#define ANGSTROM
Definition: ergo_input_processor.c:98
MOLDAL
#define MOLDAL
Definition: ergo_input_processor.c:93
yyleng
int yyleng
Definition: ergo_input_parser.c:270
yynerrs
int yynerrs
Definition: ergo_input_processor.c:317
variable
describes a variable recognized by the scripting system.
Definition: ergo_scripted.h:54
yy_act
int yy_act
Definition: ergo_input_parser.c:782
yy_chk
static const flex_int16_t yy_chk[257]
Definition: ergo_input_parser.c:508
yyrindex
static const YYINT yyrindex[]
Definition: ergo_input_processor.c:157
yy_flex_debug
int yy_flex_debug
Definition: ergo_input_parser.c:544
TIMES
#define TIMES
Definition: ergo_input_processor.c:107
LEFT_PARENTHESIS
#define LEFT_PARENTHESIS
Definition: ergo_input_processor.c:110
yy_scan_buffer
YY_BUFFER_STATE yy_scan_buffer(char *base, yy_size_t size)
es_print_help_var
void es_print_help_var(const struct variable *var)
Definition: ergo_scripted.cc:615
YY_EXIT_FAILURE
#define YY_EXIT_FAILURE
yyerrflag
int yyerrflag
Definition: ergo_input_processor.c:319
YY_START
#define YY_START
Definition: ergo_input_parser.c:122
yy_buffer_stack_top
static size_t yy_buffer_stack_top
index of top of stack.
Definition: ergo_input_parser.c:249
MOL_MAIN
@ MOL_MAIN
Definition: ergo_scripted.h:69
yy_def
static const flex_int16_t yy_def[185]
Definition: ergo_input_parser.c:452
yy_load_buffer_state
static void yy_load_buffer_state(void)
GETPOL
#define GETPOL
Definition: ergo_input_processor.c:88
ECHO
#define ECHO
Definition: ergo_input_parser.c:688
yyalloc
void * yyalloc(yy_size_t)
yyin
FILE * yyin
file used by the lex-generated parser.
Definition: ergo_input_parser.c:328
YYMAXDEPTH
#define YYMAXDEPTH
Definition: ergo_input_processor.c:333
YYABORT
#define YYABORT
Definition: ergo_input_processor.c:425
flex_uint16_t
unsigned short int flex_uint16_t
Definition: ergo_input_parser.c:54
yy_scan_string
YY_BUFFER_STATE yy_scan_string(const char *yy_str)
yytext
char * yytext
Definition: ergo_input_parser.c:553
fileno
int fileno(FILE *stream)
es_getexc
int es_getexc(const char *mode, int no_exc)
Computes the specified number of excited states.
Definition: ergo_scripted.cc:1291
EOB_ACT_LAST_MATCH
#define EOB_ACT_LAST_MATCH
Definition: ergo_input_parser.c:163
YY_INPUT
#define YY_INPUT(buf, result, max_size)
Definition: ergo_input_parser.c:695
YYSTACKDATA::s_base
YYINT * s_base
Definition: ergo_input_processor.c:341
YYPARSE_DECL
#define YYPARSE_DECL()
Definition: ergo_input_processor.c:59
YYERRCODE
#define YYERRCODE
Definition: ergo_input_processor.c:114
yy_buffer_state::yy_bs_lineno
int yy_bs_lineno
The line count.
Definition: ergo_input_parser.c:221
yy_flush_buffer
void yy_flush_buffer(YY_BUFFER_STATE b)
yy_c_buf_p
static char * yy_c_buf_p
Definition: ergo_input_parser.c:273
yyget_lineno
int yyget_lineno(void)
YY_DO_BEFORE_ACTION
#define YY_DO_BEFORE_ACTION
Definition: ergo_input_parser.c:349
yyget_in
FILE * yyget_in(void)
SET_NTHREADS
#define SET_NTHREADS
Definition: ergo_input_processor.c:104
YYPREFIX
#define YYPREFIX
Definition: ergo_input_processor.c:16